2-carbamoylacetic acid

• ChemBase ID: 2375
• Molecular Formular: C3H5NO3
• Molecular Mass: 103.0767
• Monoisotopic Mass: 103.02694303
• SMILES: NC(=O)CC(=O)O
• Canonical SMILES: NC(=O)CC(=O)O
• InChI: InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)
• InChIKey: CGJMROBVSBIBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamoylacetic acid
• IUPAC Traditional name: malonamic acid
• Synonyms: 3-Amino-3-Oxopropanoic Acid; 2-carbamoylacetic acid

Database IDs

• CAS Number: 2345-56-4
• MDL Number: MFCD00154605
• PubChem SID: 46507331; 160965826
• PubChem CID: 75367

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6563995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9789808
• LogD (pH = 7.4): -4.4605765
• Log P: -1.1380599
• Molar Refractivity: 20.81 cm^3
• Polarizability: 8.200925 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.59
• LOG S: 0.35
• Solubility (Water): 2.29e+02 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.246

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

DrugBank - DB02649

Drug information: experimental